GENERAL INFO

Title: 000253967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -614.128404152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7711 1.1782 -0.7361 2.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2516 -77.4290 -90.2911 -2.9056 4.4656 -6.3290

JOB |

Energies

Energy Value Units
SCF Done: -614.128385441 Eh
Zero-point correction 0.206988 Eh
Thermal correction to Energy 0.219294 Eh
Thermal correction to Enthalpy 0.220238 Eh
Thermal correction to Gibbs Free Energy 0.167866 Eh
Sum of electronic and zero-point Energies -613.921397 Eh
Sum of electronic and thermal Energies -613.909092 Eh
Sum of electronic and thermal Enthalpies -613.908147 Eh
Sum of electronic and thermal Free Energies -613.960520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6894 -0.8081 -1.2487 2.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4127 -83.7553 -85.1143 -1.5688 -5.1138 8.7889

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